1-{2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanoyl}-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase ID: 376602
• Molecular Formular: C21H27N5O2
• Molecular Mass: 381.47138
• Monoisotopic Mass: 381.21647513
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)N1CCC2(C(=O)Nc3c(N2)cccc3)CC1)C
• Canonical SMILES: O=C(C(n1ccnc1C(C)C)C)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C21H27N5O2/c1-14(2)18-22-10-13-26(18)15(3)19(27)25-11-8-21(9-12-25)20(28)23-16-6-4-5-7-17(16)24-21/h4-7,10,13-15,24H,8-9,11-12H2,1-3H3,(H,23,28)
• InChIKey: ZJJQKYBYAXVWBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanoyl}-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC Traditional name: 1-[2-(2-isopropylimidazol-1-yl)propanoyl]-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• Synonyms: 1-[2-(2-isopropyl-1H-imidazol-1-yl)propanoyl]-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.97373
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6313139
• LogD (pH = 7.4): 1.449431
• Log P: 1.5820429
• Molar Refractivity: 109.8042 cm^3
• Polarizability: 40.853188 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.73
• LOG S: -3.46
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 3